[gmx-users] forcefield installation on GROMACS 5.1.4

Justin Lemkul jalemkul at vt.edu
Mon Mar 27 18:54:44 CEST 2017

On 3/27/17 7:44 AM, Simon Kit Sang Chu wrote:
> Hi everyone,
> Recently I am looking into PACE
> <https://www.ks.uiuc.edu/Research/cgfolding/> for my system and
> installation of forcefield is required. The files located inside the
> forcefield directory is given by -
> aminoacids.rtp  cgWater.itp  ffPACE_1.3-c.tdb  ffPACE_1.3.hdb
>  ffPACE_1.3-n.tdb
> cg216water.gro  ffPACE_1.3.atp  ffPACE_1.3.ddb    ffPACE_1.3.itp
>  ffPACE_1.3.rtp
> Compared to the standard forcefields, such as CHARMM and AMBER, there is no
> .doc. I located these files in
> /usr/local/gromacs/share/gromacs/top/PACE_1.3.ff.
> When I tried to implement the forcefield with pdb2gmx, I see no sign of
> PACE and option -ff returns error too.
> I am new to GROMACS. Would anyone suggest any solution or references that I
> should look into?

You need a forcefield.doc file that has the force field name so that pdb2gmx can 
find it.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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